Abstract:

Based on the first principle of Density Functional Theory(DFT),the absorbability of H2S and HCN,the main corrosive substance in COG on Fe-based surface are analyzed as well as the bonding situation after reaction between the corrosive molecule and the basal body.The energy of adsorption and partial density of states are also calculated.The result shows that the interaction between H2S molecule and Fe appears more intensive than the HCN molecule,which indicates the H2S in COG is much more corrosive to the Fe-based surface.